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	hartrees
Energy at 0K	-517.006648
Energy at 298.15K	-517.014922
Nuclear repulsion energy	161.890021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3010	35.46
2	A'	2982	2951	53.52
3	A'	2967	2936	11.39
4	A'	2965	2934	16.59
5	A'	2557	2530	16.34
6	A'	1476	1461	8.19
7	A'	1461	1446	1.10
8	A'	1450	1435	2.73
9	A'	1376	1361	4.51
10	A'	1337	1323	5.75
11	A'	1241	1228	35.08
12	A'	1109	1097	5.59
13	A'	1035	1024	0.13
14	A'	914	905	3.08
15	A'	824	815	3.10
16	A'	715	707	2.46
17	A'	343	340	0.46
18	A'	214	212	2.28
19	A"	3041	3010	66.46
20	A"	3028	2996	3.40
21	A"	2996	2965	1.10
22	A"	1468	1452	11.05
23	A"	1300	1286	0.00
24	A"	1215	1203	1.20
25	A"	1045	1034	6.46
26	A"	852	843	0.35
27	A"	737	730	6.02
28	A"	225	223	0.19
29	A"	156	155	17.10
30	A"	99	98	7.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.078	-1.061	0.000
H2	2.660	0.419	0.889
H3	2.660	0.419	-0.889
C4	2.413	-0.183	0.000
H5	0.730	-1.233	0.883
H6	0.730	-1.233	-0.883
C7	0.941	-0.606	0.000
H8	0.173	1.218	0.894
H9	0.173	1.218	-0.894
C10	0.000	0.599	0.000
H11	-2.328	1.244	0.000
S12	-1.750	0.009	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7763	1.7763	1.1008	2.5145	2.5145	2.1848	3.7990	3.7990	3.4970	5.8768	4.9454
H2	1.7763		1.7783	1.1022	2.5407	3.0979	2.1902	2.6128	3.1632	2.8108	5.1338	4.5180
H3	1.7763	1.7783		1.1022	3.0979	2.5407	2.1902	3.1632	2.6128	2.8108	5.1338	4.5180
C4	1.1008	1.1022	1.1022		2.1713	2.1713	1.5315	2.7898	2.7898	2.5369	4.9515	4.1679
H5	2.5145	2.5407	3.0979	2.1713		1.7668	1.1037	2.5135	3.0784	2.1608	4.0332	2.9112
H6	2.5145	3.0979	2.5407	2.1713	1.7668		1.1037	3.0784	2.5135	2.1608	4.0332	2.9112
C7	2.1848	2.1902	2.1902	1.5315	1.1037	1.1037		2.1716	2.1716	1.5287	3.7561	2.7607
H8	3.7990	2.6128	3.1632	2.7898	2.5135	3.0784	2.1716		1.7878	1.1010	2.6560	2.4410
H9	3.7990	3.1632	2.6128	2.7898	3.0784	2.5135	2.1716	1.7878		1.1010	2.6560	2.4410
C10	3.4970	2.8108	2.8108	2.5369	2.1608	2.1608	1.5287	1.1010	1.1010		2.4157	1.8470
H11	5.8768	5.1338	5.1338	4.9515	4.0332	4.0332	3.7561	2.6560	2.6560	2.4157		1.3631
S12	4.9454	4.5180	4.5180	4.1679	2.9112	2.9112	2.7607	2.4410	2.4410	1.8470	1.3631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.476	H1	C4	H3	107.476
H1	C4	C7	111.146	H2	C4	H3	107.552
H2	C4	C7	111.490	H3	C4	C7	111.490
C4	C7	H5	109.905	C4	C7	H6	109.905
C4	C7	C10	111.991	H5	C7	H6	106.330
H5	C7	C10	109.272	H6	C7	C10	109.272
C7	C10	H8	110.274	C7	C10	H9	110.274
C7	C10	S12	109.375	H8	C10	H9	108.565
H8	C10	S12	109.164	H9	C10	S12	109.164
C10	S12	H11	96.461

All results from a given calculation for C₃H₇SH (1-Propanethiol)

using model chemistry: PBEPBE/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.225
2	H	0.216
3	H	0.216
4	C	-0.636
5	H	0.231
6	H	0.231
7	C	-0.445
8	H	0.246
9	H	0.246
10	C	-0.570
11	H	0.154
12	S	-0.116

	x	y	z	Total
	1.383	1.181	0.000	1.819
CHELPG
AIM
ESP

	x	y	z
x	10.304	-0.257	0.000
y	-0.257	7.416	0.000
z	0.000	0.000	6.175

<r²>	159.634
(<r²>)^1/2	12.635

All results from a given calculation for C3H7SH (1-Propanethiol)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃H₇SH (1-Propanethiol)